# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 03:22:04 2020
#   Inital geometry file: a 143 line input string
#   Ligand name: N-(4-chlorophenyl)-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2nccc(Oc3ccc4c(cccc4C(=O)Nc5ccc(Cl)cc5)c3)c2cc1OC
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 900  900  N-(4-chlorophenyl)-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide  ligand  56  35  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_900
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 900  C1    C   CR6   0   0.323   -1.3760   1.1641  -0.1788
 900  C2    C   CR16  0  -0.379   -0.9229   2.3782   0.2412
 900  C3    C   CR66  0   0.114    0.4651   2.6503   0.2391
 900  C4    C   CR66  0   0.124    1.3807   1.6571  -0.2012
 900  C5    C   CR16  0  -0.325    0.8588   0.4083  -0.6227
 900  C6    C   CR16  0  -0.284   -0.4853   0.1645  -0.6134
 900  C10   C   CR16  0  -0.310    0.9474   3.9011   0.6891
 900  C11   C   CR16  0  -0.247    2.2880   4.1579   0.7231
 900  C12   C   CR16  0  -0.284    3.2036   3.1763   0.3017
 900  C13   C   CR6   0  -0.079    2.7729   1.9565  -0.1594
 900  O17   O   O2    0  -0.504   -2.7284   0.9264  -0.2232
 900  C18   C   CR6   0   0.430   -3.2739   0.0535   0.6496
 900  C19   C   CR66  0  -0.007   -4.6094  -0.3320   0.3905
 900  C20   C   CR66  0   0.203   -5.2069  -1.2293   1.3027
 900  N21   N   N     0  -0.451   -4.5616  -1.7213   2.3845
 900  C22   C   CR16  0  -0.091   -3.3268  -1.3351   2.5817
 900  C23   C   CR16  0  -0.423   -2.6252  -0.4479   1.7520
 900  C26   C   CR16  0  -0.459   -5.3475   0.1385  -0.7233
 900  C27   C   CR6   0   0.344   -6.6371  -0.2693  -0.9212
 900  C28   C   CR6   0   0.331   -7.2493  -1.1814   0.0006
 900  C29   C   CR16  0  -0.452   -6.5430  -1.6407   1.0780
 900  O32   O   O2    0  -0.458   -7.4267   0.1120  -1.9340
 900  C33   C   CH3   0  -0.441   -6.9043   1.0266  -2.8784
 900  O37   O   O2    0  -0.455   -8.5101  -1.5119  -0.2967
 900  C38   C   CH3   0  -0.440   -9.1861  -2.4085   0.5656
 900  C42   C   C     0   0.487    3.7851   0.9876  -0.6838
 900  N43   N   NH1   0  -0.738    4.8273   0.7809   0.1590
 900  C44   C   CR6   0   0.388    5.9642  -0.0105  -0.0246
 900  C45   C   CR16  0  -0.315    6.3240  -0.6076  -1.2332
 900  C46   C   CR16  0  -0.200    7.4822  -1.3675  -1.3133
 900  C47   C   CR6   0  -0.057    8.2848  -1.5353  -0.1986
 900  C48   C   CR16  0  -0.200    7.9424  -0.9462   1.0088
 900  C49   C   CR16  0  -0.350    6.7880  -0.1901   1.0891
 900  CL54  CL  CL    0  -0.132    9.7298  -2.4865  -0.3119
 900  O55   O   O     0  -0.454    3.6708   0.4604  -1.7762
 900  H2    H   HCR6  0   0.276   -1.6165   3.1395   0.5773
 900  H5    H   HCR6  0   0.264    1.5205  -0.3749  -0.9611
 900  H6    H   HCR6  0   0.287   -0.8663  -0.7930  -0.9450
 900  H10   H   HCR6  0   0.267    0.2365   4.6520   1.0111
 900  H11   H   HCR6  0   0.271    2.6548   5.1144   1.0694
 900  H12   H   HCR6  0   0.277    4.2612   3.4084   0.3213
 900  H22   H   HCR6  0   0.262   -2.8230  -1.7359   3.4548
 900  H23   H   HCR6  0   0.288   -1.6080  -0.1790   1.9991
 900  H26   H   HCR6  0   0.289   -4.8767   0.8219  -1.4157
 900  H29   H   HCR6  0   0.285   -6.9796  -2.3291   1.7891
 900  H331  H   HCH3  0   0.264   -7.6975   1.2145  -3.5972
 900  H332  H   HCH3  0   0.232   -6.6170   1.9717  -2.4105
 900  H333  H   HCH3  0   0.232   -6.0391   0.6158  -3.4049
 900  H381  H   HCH3  0   0.234   -9.2772  -2.0046   1.5769
 900  H382  H   HCH3  0   0.265  -10.1798  -2.5464   0.1482
 900  H383  H   HCH3  0   0.233   -8.6835  -3.3775   0.6153
 900  H43   H   HNH1  0   0.426    4.7508   1.2064   1.0710
 900  H45   H   HCR6  0   0.291    5.7198  -0.4912  -2.1173
 900  H46   H   HCR6  0   0.283    7.7503  -1.8250  -2.2561
 900  H48   H   HCR6  0   0.284    8.5647  -1.0731   1.8840
 900  H49   H   HCR6  0   0.283    6.5242   0.2674   2.0353

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 900  C48   C49   aromatic  1.382  0.020  1.382
 900  C48   C47   aromatic  1.386  0.020  1.386
 900  C49   C44   aromatic  1.397  0.020  1.397
 900  CL54  C47   single    1.734  0.020  1.734
 900  C22   N21   aromatic  1.309  0.020  1.309
 900  C22   C23   aromatic  1.403  0.020  1.403
 900  C47   C46   aromatic  1.384  0.020  1.384
 900  N21   C20   aromatic  1.352  0.020  1.352
 900  C44   N43   single    1.397  0.020  1.397
 900  C44   C45   aromatic  1.395  0.020  1.395
 900  C12   C11   aromatic  1.407  0.020  1.407
 900  C12   C13   aromatic  1.373  0.020  1.373
 900  N43   C42   single    1.356  0.020  1.356
 900  O55   C42   double    1.218  0.020  1.218
 900  C23   C18   aromatic  1.374  0.020  1.374
 900  C42   C13   single    1.496  0.020  1.496
 900  C11   C10   aromatic  1.365  0.020  1.365
 900  C46   C45   aromatic  1.388  0.020  1.388
 900  C13   C4    aromatic  1.425  0.020  1.425
 900  C10   C3    aromatic  1.414  0.020  1.414
 900  C20   C29   aromatic  1.416  0.020  1.416
 900  C20   C19   aromatic  1.412  0.020  1.412
 900  C4    C3    aromatic  1.421  0.020  1.421
 900  C4    C5    aromatic  1.418  0.020  1.418
 900  C3    C2    aromatic  1.414  0.020  1.414
 900  C29   C28   aromatic  1.368  0.020  1.368
 900  C5    C6    aromatic  1.366  0.020  1.366
 900  C18   C19   aromatic  1.414  0.020  1.414
 900  C18   O17   single    1.350  0.020  1.350
 900  C2    C1    aromatic  1.362  0.020  1.362
 900  C19   C26   aromatic  1.417  0.020  1.417
 900  C6    C1    aromatic  1.408  0.020  1.408
 900  C1    O17   single    1.374  0.020  1.374
 900  C28   O37   single    1.337  0.020  1.337
 900  C28   C27   aromatic  1.434  0.020  1.434
 900  C26   C27   aromatic  1.367  0.020  1.367
 900  O37   C38   single    1.416  0.020  1.416
 900  C27   O32   single    1.340  0.020  1.340
 900  O32   C33   single    1.415  0.020  1.415
 900  C2    H2    single    0.930  0.020  1.080
 900  C5    H5    single    0.930  0.020  1.080
 900  C6    H6    single    0.930  0.020  1.080
 900  C10   H10   single    0.930  0.020  1.080
 900  C11   H11   single    0.930  0.020  1.080
 900  C12   H12   single    0.930  0.020  1.080
 900  C22   H22   single    0.930  0.020  1.080
 900  C23   H23   single    0.930  0.020  1.080
 900  C26   H26   single    0.930  0.020  1.080
 900  C29   H29   single    0.930  0.020  1.080
 900  C33   H331  single    0.970  0.020  1.090
 900  C33   H332  single    0.970  0.020  1.090
 900  C33   H333  single    0.970  0.020  1.090
 900  C38   H381  single    0.970  0.020  1.090
 900  C38   H382  single    0.970  0.020  1.090
 900  C38   H383  single    0.970  0.020  1.090
 900  N43   H43   single    0.860  0.020  1.020
 900  C45   H45   single    0.930  0.020  1.080
 900  C46   H46   single    0.930  0.020  1.080
 900  C48   H48   single    0.930  0.020  1.080
 900  C49   H49   single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 900  O17   C1   C6    119.34  3.000
 900  O17   C1   C2    119.44  3.000
 900  C6    C1   C2    121.18  3.000
 900  H2    C2   C3    119.58  3.000
 900  H2    C2   C1    120.60  3.000
 900  C3    C2   C1    119.82  3.000
 900  C10   C3   C4    119.81  3.000
 900  C4    C3   C2    119.90  3.000
 900  C10   C3   C2    120.29  3.000
 900  C13   C4   C5    123.62  3.000
 900  C5    C4   C3    118.08  3.000
 900  C13   C4   C3    118.28  3.000
 900  H5    C5   C6    118.40  3.000
 900  H5    C5   C4    120.44  3.000
 900  C6    C5   C4    121.16  3.000
 900  H6    C6   C5    120.14  3.000
 900  H6    C6   C1    120.00  3.000
 900  C5    C6   C1    119.86  3.000
 900  H10   C10  C11   120.45  3.000
 900  H10   C10  C3    118.94  3.000
 900  C11   C10  C3    120.61  3.000
 900  H11   C11  C12   119.49  3.000
 900  H11   C11  C10   120.49  3.000
 900  C12   C11  C10   120.02  3.000
 900  H12   C12  C13   120.18  3.000
 900  H12   C12  C11   118.72  3.000
 900  C13   C12  C11   121.08  3.000
 900  C42   C13  C12   118.74  3.000
 900  C42   C13  C4    120.98  3.000
 900  C12   C13  C4    120.19  3.000
 900  C18   O17  C1    119.27  3.000
 900  C23   C18  C19   119.57  3.000
 900  C19   C18  O17   116.08  3.000
 900  C23   C18  O17   124.34  3.000
 900  C26   C19  C20   119.90  3.000
 900  C26   C19  C18   123.06  3.000
 900  C20   C19  C18   117.03  3.000
 900  C29   C20  N21   118.13  3.000
 900  C29   C20  C19   118.77  3.000
 900  N21   C20  C19   123.10  3.000
 900  C22   N21  C20   117.60  3.000
 900  H22   C22  C23   118.52  3.000
 900  H22   C22  N21   116.76  3.000
 900  C23   C22  N21   124.71  3.000
 900  H23   C23  C22   119.52  3.000
 900  H23   C23  C18   122.49  3.000
 900  C22   C23  C18   117.99  3.000
 900  H26   C26  C27   120.45  3.000
 900  H26   C26  C19   119.14  3.000
 900  C27   C26  C19   120.42  3.000
 900  O32   C27  C28   114.54  3.000
 900  O32   C27  C26   125.50  3.000
 900  C28   C27  C26   119.96  3.000
 900  O37   C28  C29   125.40  3.000
 900  O37   C28  C27   114.64  3.000
 900  C29   C28  C27   119.97  3.000
 900  H29   C29  C28   121.54  3.000
 900  H29   C29  C20   117.48  3.000
 900  C28   C29  C20   120.98  3.000
 900  C33   O32  C27   118.10  3.000
 900  H333  C33  H332  108.85  3.000
 900  H333  C33  H331  108.91  3.000
 900  H332  C33  H331  109.00  3.000
 900  H333  C33  O32   111.77  3.000
 900  H332  C33  O32   111.74  3.000
 900  H331  C33  O32   106.49  3.000
 900  C38   O37  C28   118.12  3.000
 900  H383  C38  H382  109.00  3.000
 900  H383  C38  H381  108.91  3.000
 900  H382  C38  H381  109.03  3.000
 900  H383  C38  O37   111.70  3.000
 900  H382  C38  O37   106.44  3.000
 900  H381  C38  O37   111.68  3.000
 900  O55   C42  N43   124.29  3.000
 900  O55   C42  C13   122.08  3.000
 900  N43   C42  C13   113.63  3.000
 900  H43   N43  C44   114.78  3.000
 900  H43   N43  C42   116.04  3.000
 900  C44   N43  C42   129.05  3.000
 900  C49   C44  C45   118.92  3.000
 900  C45   C44  N43   124.47  3.000
 900  C49   C44  N43   116.61  3.000
 900  H45   C45  C46   118.69  3.000
 900  H45   C45  C44   121.34  3.000
 900  C46   C45  C44   119.97  3.000
 900  H46   C46  C47   120.47  3.000
 900  H46   C46  C45   119.26  3.000
 900  C47   C46  C45   120.27  3.000
 900  CL54  C47  C48   119.73  3.000
 900  CL54  C47  C46   119.82  3.000
 900  C48   C47  C46   120.45  3.000
 900  H48   C48  C49   119.85  3.000
 900  H48   C48  C47   120.86  3.000
 900  C49   C48  C47   119.29  3.000
 900  H49   C49  C48   119.01  3.000
 900  H49   C49  C44   119.89  3.000
 900  C48   C49  C44   121.10  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 900  CONST_01  C10   C3   C2   C1    180.00   0.0  0
 900  CONST_02  C4    C3   C2   C1      0.00   0.0  0
 900  CONST_03  C4    C5   C6   C1      0.00   0.0  0
 900  CONST_04  C11   C10  C3   C2    180.00   0.0  0
 900  CONST_05  C13   C4   C3   C2    180.00   0.0  0
 900  CONST_06  C5    C4   C3   C2      0.00   0.0  0
 900  CONST_07  C5    C6   C1   C2      0.00   0.0  0
 900  CONST_08  C12   C11  C10  C3      0.00   0.0  0
 900  CONST_09  C12   C13  C4   C3      0.00   0.0  0
 900  CONST_10  C6    C5   C4   C3      0.00   0.0  0
 900  CONST_11  C6    C1   C2   C3      0.00   0.0  0
 900  CONST_12  C11   C12  C13  C4      0.00   0.0  0
 900  CONST_13  C11   C10  C3   C4      0.00   0.0  0
 900  CONST_14  C12   C13  C4   C5    180.00   0.0  0
 900  CONST_15  C10   C3   C4   C5    180.00   0.0  0
 900  CONST_16  C13   C4   C5   C6    180.00   0.0  0
 900  CONST_17  C13   C12  C11  C10     0.00   0.0  0
 900  CONST_18  C13   C4   C3   C10     0.00   0.0  0
 900  CONST_19  N21   C22  C23  C18     0.00   0.0  0
 900  CONST_20  N21   C20  C19  C18     0.00   0.0  0
 900  CONST_21  C29   C20  C19  C18   180.00   0.0  0
 900  CONST_22  C27   C26  C19  C18   180.00   0.0  0
 900  CONST_23  C22   N21  C20  C19     0.00   0.0  0
 900  CONST_24  C28   C29  C20  C19     0.00   0.0  0
 900  CONST_25  C22   C23  C18  C19     0.00   0.0  0
 900  CONST_26  C28   C27  C26  C19     0.00   0.0  0
 900  CONST_27  C23   C22  N21  C20     0.00   0.0  0
 900  CONST_28  C27   C28  C29  C20     0.00   0.0  0
 900  CONST_29  C23   C18  C19  C20     0.00   0.0  0
 900  CONST_30  C27   C26  C19  C20     0.00   0.0  0
 900  CONST_31  C28   C29  C20  N21   180.00   0.0  0
 900  CONST_32  C26   C19  C20  N21   180.00   0.0  0
 900  CONST_33  C29   C20  N21  C22   180.00   0.0  0
 900  CONST_34  C26   C19  C18  C23   180.00   0.0  0
 900  CONST_35  C29   C20  C19  C26     0.00   0.0  0
 900  CONST_36  C29   C28  C27  C26     0.00   0.0  0
 900  CONST_37  C47   C48  C49  C44     0.00   0.0  0
 900  CONST_38  C47   C46  C45  C44     0.00   0.0  0
 900  CONST_39  C48   C49  C44  C45     0.00   0.0  0
 900  CONST_40  C48   C47  C46  C45     0.00   0.0  0
 900  CONST_41  C49   C48  C47  C46     0.00   0.0  0
 900  CONST_42  C49   C44  C45  C46     0.00   0.0  0
 900  CONST_43  C42   C13  C4   C3    180.00   0.0  0
 900  CONST_44  O17   C1   C2   C3    180.00   0.0  0
 900  CONST_45  C42   C13  C4   C5      0.00   0.0  0
 900  CONST_46  O17   C1   C6   C5    180.00   0.0  0
 900  CONST_47  C42   C13  C12  C11   180.00   0.0  0
 900  CONST_48  C22   C23  C18  O17   180.00   0.0  0
 900  CONST_49  C20   C19  C18  O17   180.00   0.0  0
 900  CONST_50  C26   C19  C18  O17     0.00   0.0  0
 900  CONST_51  O32   C27  C26  C19   180.00   0.0  0
 900  CONST_52  O37   C28  C29  C20   180.00   0.0  0
 900  CONST_53  O37   C28  C27  C26   180.00   0.0  0
 900  CONST_54  O32   C27  C28  C29   180.00   0.0  0
 900  CONST_55  C48   C49  C44  N43   180.00   0.0  0
 900  CONST_56  C46   C45  C44  N43   180.00   0.0  0
 900  CONST_57  CL54  C47  C46  C45   180.00   0.0  0
 900  CONST_58  CL54  C47  C48  C49   180.00   0.0  0
 900  CONST_59  H5    C5   C6   C1    180.00   0.0  0
 900  CONST_60  H10   C10  C3   C2      0.00   0.0  0
 900  CONST_61  H6    C6   C1   C2    180.00   0.0  0
 900  CONST_62  H11   C11  C10  C3    180.00   0.0  0
 900  CONST_63  H12   C12  C13  C4    180.00   0.0  0
 900  CONST_64  H2    C2   C3   C4    180.00   0.0  0
 900  CONST_65  H22   C22  C23  C18   180.00   0.0  0
 900  CONST_66  H26   C26  C19  C18     0.00   0.0  0
 900  CONST_67  H29   C29  C20  C19   180.00   0.0  0
 900  CONST_68  H23   C23  C18  C19   180.00   0.0  0
 900  CONST_69  H48   C48  C49  C44   180.00   0.0  0
 900  CONST_70  H46   C46  C45  C44   180.00   0.0  0
 900  CONST_71  H49   C49  C44  C45   180.00   0.0  0
 900  CONST_72  H45   C45  C46  C47   180.00   0.0  0
 900  CONST_73  C44   N43  C42  C13   180.00   0.0  0
 900  CONST_74  C49   C44  N43  C42   180.00   0.0  0
 900  CONST_75  C45   C44  N43  C42     0.00   0.0  0
 900  CONST_76  H43   N43  C44  C45   180.00   0.0  0
 900  CONST_77  O55   C42  N43  C44     0.00   0.0  0
 900  Var_01    C23   C18  O17  C1     12.43  30.0  2
 900  Var_02    N43   C42  C13  C4   -132.52  30.0  1
 900  Var_03    H331  C33  O32  C27  -179.14  30.0  3
 900  Var_04    H381  C38  O37  C28    61.37  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 900  plan-1  N43   0.020
 900  plan-1  C44   0.020
 900  plan-1  C45   0.020
 900  plan-1  C46   0.020
 900  plan-1  C47   0.020
 900  plan-1  C48   0.020
 900  plan-1  C49   0.020
 900  plan-1  CL54  0.020
 900  plan-1  H45   0.020
 900  plan-1  H46   0.020
 900  plan-1  H48   0.020
 900  plan-1  H49   0.020
 900  plan-2  C1    0.020
 900  plan-2  C2    0.020
 900  plan-2  C3    0.020
 900  plan-2  C4    0.020
 900  plan-2  C5    0.020
 900  plan-2  C6    0.020
 900  plan-2  C10   0.020
 900  plan-2  C11   0.020
 900  plan-2  C12   0.020
 900  plan-2  C13   0.020
 900  plan-2  O17   0.020
 900  plan-2  C42   0.020
 900  plan-2  H2    0.020
 900  plan-2  H5    0.020
 900  plan-2  H6    0.020
 900  plan-2  H10   0.020
 900  plan-2  H11   0.020
 900  plan-2  H12   0.020
 900  plan-3  O17   0.020
 900  plan-3  C18   0.020
 900  plan-3  C19   0.020
 900  plan-3  C20   0.020
 900  plan-3  N21   0.020
 900  plan-3  C22   0.020
 900  plan-3  C23   0.020
 900  plan-3  C26   0.020
 900  plan-3  C27   0.020
 900  plan-3  C28   0.020
 900  plan-3  C29   0.020
 900  plan-3  O32   0.020
 900  plan-3  O37   0.020
 900  plan-3  H22   0.020
 900  plan-3  H23   0.020
 900  plan-3  H26   0.020
 900  plan-3  H29   0.020
 900  plan-4  C13   0.020
 900  plan-4  C42   0.020
 900  plan-4  N43   0.020
 900  plan-4  C44   0.020
 900  plan-4  O55   0.020
 900  plan-4  H43   0.020

